4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline

C13H17BrN2O2 — CID 63463503

IUPAC4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H17BrN2O2/c1-9(2)8-15(11-4-5-11)12-6-3-10(14)7-13(12)16(17)18/h3,6-7,9,11H,4-5,8H2,1-2H3
InChIKeyQCEHSLMJTDDGOG-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.98
Rot. Bonds5

About 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline

4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline (PubChem CID 63463503) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
PubChem CID63463503
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H17BrN2O2/c1-9(2)8-15(11-4-5-11)12-6-3-10(14)7-13(12)16(17)18/h3,6-7,9,11H,4-5,8H2,1-2H3
InChIKeyQCEHSLMJTDDGOG-UHFFFAOYSA-N
XLogP3.98
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 118676164
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686
2-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 55001986
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline (CID 63463503) is 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline is CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline?
The InChIKey is QCEHSLMJTDDGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(2)8-15(11-4-5-11)12-6-3-10(14)7-13(12)16(17)18/h3,6-7,9,11H,4-5,8H2,1-2H3.
What are the key properties of 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline?
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline has a molecular weight of 313.19 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline is sourced from PubChem (CID 63463503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).